Molecule card · MolClass #27500
49670977
49670977: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49670977Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27500
- InChIKey
- HSRPJEVESHUFIW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c[n+](ccc2(c1))Cc3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C16H12Cl2N/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h1-10H,11H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C[n+]2ccc3ccccc3c2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.45
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 49670977